1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

C15H16ClN5O — CID 59633812

IUPAC1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyFOCSESRERLFAOP-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.61
Rot. Bonds2

About 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633812) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633812
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyFOCSESRERLFAOP-UHFFFAOYSA-N
XLogP3.61
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-((3-Chlorophenoxy)methyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 53472153
3-(3-Chlorophenoxy)-1-[(Piperidin-4-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129012139
1-Tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633491
1-(Tert-butyl)-3-(m-tolyloxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633616
3-(3-Bromophenoxy)-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633665
1-Tert-butyl-3-[3-(trifluoromethyl)phenoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633704
1-Tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633728
4-[[4-Amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
CID 130431658
3-(3-Chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431659
3-(3-Chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431660
3-(3-Chlorophenoxy)-1-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431670
3-(3-Chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431673

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633812) is 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FOCSESRERLFAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 317.78 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).